(5-fluoro-2-sulfanylphenyl)methanol

• ChemBase ID: 142182
• Molecular Formular: C7H7FOS
• Molecular Mass: 158.1932832
• Monoisotopic Mass: 158.02016406
• SMILES: c1cc(c(cc1F)CO)S
• Canonical SMILES: OCc1cc(F)ccc1S
• InChI: InChI=1S/C7H7FOS/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2
• InChIKey: IGEXHILBHGLPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-sulfanylphenyl)methanol
• IUPAC Traditional name: (5-fluoro-2-sulfanylphenyl)methanol
• Synonyms: 5-Fluoro-2-mercaptophenylmethanol; 5-Fluoro-2-mercaptobenzyl alcohol; 5-氟-2-巯基苯甲醇; 5-氟-2-巯基苄醇

Database IDs

• CAS Number: 870703-84-7
• MDL Number: MFCD04972110
• PubChem SID: 162236412; 24883015
• PubChem CID: 16217757

CALCULATED PROPERTIES

• Acid pKa: 5.458107
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1368879
• LogD (pH = 7.4): 0.12625015
• Log P: 1.4418051
• Molar Refractivity: 41.1001 cm^3
• Polarizability: 15.502794 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: HSC6H3(F)CH2OH

DETAILS

Sigma Aldrich - 639249

Packaging
1 g in glass bottle